Spectrum VF-NPL-QEHF015349 for 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
640.163949564
InChI=1S/C28H32O17/c1-40-10-5-13(33)17-14(6-10)41-24(9-2-3-11(31)12(32)4-9)25(20(17)36)44-28-26(22(38)19(35)16(8-30)43-28)45-27-23(39)21(37)18(34)15(7-29)42-27/h2-6,15-16,18-19,21-23,26-35,37-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,26-,27+,28+/m1/s1
C28H32O17
O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=C(O)C5
CEZKIFXYWPTANH-HGVYTWBRSA-N

Mass Spectral Metadata

NameValue
25HCD
MX_C6_36_p15_D04_POS_QEHF_246.raw
30
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.3924063857679903
0.37547899073722923
663.1531372070312
[M+Na]+
0.8781636337778194 ppm
-5.823569687208874E-4 Da